Execution on holy7c24103.rc.fas.harvard.edu

----------------------------------------------------------------------
ePolyScat Version E3
----------------------------------------------------------------------

Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
https://epolyscat.droppages.com
Please cite the following two papers when reporting results obtained with  this program
F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994).
A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999).

----------------------------------------------------------------------

Starting at 2022-11-11  18:47:25.628 (GMT -0500)
Using    32 processors
Current git commit sha-1 5040a938f52717fb782757713885bc0cb5776fff

----------------------------------------------------------------------


+ Start of Input Records
#
# input file for Propadiene
#
# script for Propadiene photoionization run using G09 output for orbitals
#
Label 'Propadiene molecular ionization'
LMax   50     # maximum l to be used for wave functions
LMaxI  40     # maximum l value used to determine numerical angular grids
EMax  50.0    # EMax, maximum asymptotic energy in eV
OrbOccInit        # Orbital occupation of initial state
2  2  2  2  2  2  2  2  2  2  2
OrbOcc        # occupation of the orbital groups of target
2  2  2  2  2  2  2  2  2  2  1
ScatSym     'A' # Scattering symmetry of total final state
ScatContSym 'A' # Scattering symmetry of continuum electron
SpinDeg 1         # Spin degeneracy of the total scattering state (=1 singlet)
TargSym 'A'      # Symmetry of the target state
TargSpinDeg 2     # Target spin degeneracy
InitSym 'A'      # Initial state symmetry
InitSpinDeg 1     # Initial state spin degeneracy
ScatEng 0.66  # list of scattering energies
FegeEng 9.83  # Energy correction used in the fege potential
IPot 9.83     # IPot, ionization potential
Convert '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Propadiene/propadiene_rf.log' 'gaussian'
FileName 'MatrixElements' 'Propadiene.idy' 'REWIND'
FileName 'PlotData' 'Propadiene.dat' 'REWIND'
GetBlms
ExpOrb
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro
#
+ End of input reached
+ Data Record Label - 'Propadiene molecular ionization'
+ Data Record LMax - 50
+ Data Record LMaxI - 40
+ Data Record EMax - 50.0
+ Data Record OrbOccInit - 2  2  2  2  2  2  2  2  2  2  2
+ Data Record OrbOcc - 2  2  2  2  2  2  2  2  2  2  1
+ Data Record ScatSym - 'A'
+ Data Record ScatContSym - 'A'
+ Data Record SpinDeg - 1
+ Data Record TargSym - 'A'
+ Data Record TargSpinDeg - 2
+ Data Record InitSym - 'A'
+ Data Record InitSpinDeg - 1
+ Data Record ScatEng - 0.66
+ Data Record FegeEng - 9.83
+ Data Record IPot - 9.83

+ Command Convert
+ '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Propadiene/propadiene_rf.log' 'gaussian'

----------------------------------------------------------------------
GaussianCnv - read input from Gaussian output
----------------------------------------------------------------------

Conversion using g09
Changing the conversion factor for Bohr to Angstroms
New Value is  0.5291772085899999
Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
Command line =# HF/AUG-CC-PVTZ SYMMETRY=(PG=D2D,LOOSE) GEOM=ALLCHECK 6D 10F GFINPUT PUNCH=MO
CardFlag =    T
Normal Mode flag =    F
Selecting orbitals
from     1  to    11  number already selected     0
Number of orbitals selected is    11
Highest orbital read in is =   11
Time Now =         0.0078  Delta time =         0.0078 End GaussianCnv

Atoms found    7  Coordinates in Angstroms
Z =  6 ZS =  6 r =   1.2989540000  -0.0082780000   0.0002580000
Z =  6 ZS =  6 r =   0.0000010000   0.0001560000  -0.0001610000
Z =  6 ZS =  6 r =  -1.2989550000   0.0081970000  -0.0001760000
Z =  1 ZS =  1 r =   1.8514960000  -0.6514450000   0.6727190000
Z =  1 ZS =  1 r =   1.8602070000   0.6276750000  -0.6718450000
Z =  1 ZS =  1 r =  -1.8600030000  -0.6605900000  -0.6397970000
Z =  1 ZS =  1 r =  -1.8517020000   0.6839130000   0.6393900000
Maximum distance from expansion center is    2.0750232993

+ Command FileName
+ 'MatrixElements' 'Propadiene.idy' 'REWIND'
Opening file Propadiene.idy at position REWIND

+ Command FileName
+ 'PlotData' 'Propadiene.dat' 'REWIND'
Opening file Propadiene.dat at position REWIND

+ Command GetBlms
+ 

----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------

Found point group  C1   
Reduce angular grid using nthd =  1  nphid =  1
Found point group for abelian subgroup C1   
Time Now =         0.0081  Delta time =         0.0003 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000
  2  0.99998 -0.00637  0.00020   6  1.29898   6  1.29898
  3  0.00446  0.69586 -0.71816   6  0.00022
  4  0.89236 -0.31397  0.32423   1  2.07484
  5  0.89648  0.30249 -0.32378   1  2.07502
  6 -0.89642 -0.31837 -0.30835   1  2.07493
  7 -0.89241  0.32961  0.30815   1  2.07494
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
  2  0.00638  0.99949 -0.03115
  3  0.99999 -0.00310  0.00320
  4  0.45133  0.62077 -0.64105
  5  0.44309 -0.61200  0.65507
  6  0.44321 -0.64392 -0.62365
  7  0.45122  0.65189  0.60946
Computed default value of LMaxA =   16
Determining angular grid in GetAxMax  LMax =   50  LMaxA =   16  LMaxAb =  100
MMax =    3  MMaxAbFlag =    1
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3
   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3
   3   3   3   3   3   3   3   3   3   2   2   2   2   2   2   2   2   2   2   1
   1   1   1   1   1   1   1   1   1   1   1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3
   3   3   3   3   3   3   3   3   3   2   2   2   2   2   2   2   2   2   2   1
   1   1   1   1   1   1   1   1   1   1   1
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3
   3   3   3   3   3   3   3   3   3   2   2   2   2   2   2   2   2   2   2   1
   1   1   1   1   1   1   1   1   1   1   1
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3
   3   3   3   3   3   3   3   3   3   2   2   2   2   2   2   2   2   2   2   1
   1   1   1   1   1   1   1   1   1   1   1
On the double L grid used for products
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
  80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99
 100
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is C1
LMax    50
 The dimension of each irreducable representation is
    A     (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2       0.000000       1.000000       0.000000
    3       0.000000       0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
irep =    1  sym =A     1  eigs =   1
 Number of symmetry operations in the abelian subgroup (excluding E) =    0
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A         1         1       1205
Time Now =         0.5143  Delta time =         0.5061 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
A     1    0(   1)    1(   4)    2(   9)    3(  16)    4(  25)    5(  36)    6(  49)    7(  64)    8(  81)    9( 100)
          10( 121)   11( 144)   12( 169)   13( 196)   14( 225)   15( 256)   16( 289)

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is C1
LMax   100
 The dimension of each irreducable representation is
    A     (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2       0.000000       1.000000       0.000000
    3       0.000000       0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
irep =    1  sym =A     1  eigs =   1
 Number of symmetry operations in the abelian subgroup (excluding E) =    0
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A         1         1      10201
Time Now =         0.5514  Delta time =         0.0371 End SymGen

+ Command ExpOrb
+ 
In GetRMax, RMaxEps =  0.10000000E-05  RMax =   13.7199469607 Angs

----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------

HFacGauss    10.00000
HFacWave     10.00000
GridFac       1
MinExpFac   300.00000
Maximum R in the grid (RMax) =    13.71995 Angs
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   10.0
In regions controlled by the wave length (HFacWave) =   10.0
Factor used to control the minimum exponent at each center (MinExpFac) =  300.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV
Maximum step size (MaxStep) =  13.71995 Angs
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000 Angs  Alpha Max = 0.10000E+01
    2  Center at =     0.00022 Angs  Alpha Max = 0.10800E+05
    3  Center at =     1.29898 Angs  Alpha Max = 0.10800E+05
    4  Center at =     2.07484 Angs  Alpha Max = 0.30000E+03
    5  Center at =     2.07493 Angs  Alpha Max = 0.30000E+03
    6  Center at =     2.07494 Angs  Alpha Max = 0.30000E+03
    7  Center at =     2.07502 Angs  Alpha Max = 0.30000E+03

Generated Grid

  irg  nin  ntot      step Angs     R end Angs
    1    8     8    0.11590E-05     0.00001
    2    8    16    0.13564E-05     0.00002
    3    8    24    0.20060E-05     0.00004
    4    8    32    0.25253E-05     0.00006
    5    8    40    0.28121E-05     0.00008
    6    8    48    0.28524E-05     0.00010
    7    8    56    0.26952E-05     0.00012
    8    8    64    0.24133E-05     0.00014
    9    8    72    0.20745E-05     0.00016
   10    8    80    0.17290E-05     0.00017
   11    8    88    0.14076E-05     0.00018
   12    8    96    0.11258E-05     0.00019
   13    8   104    0.11385E-05     0.00020
   14    8   112    0.11921E-05     0.00021
   15    8   120    0.12483E-05     0.00022
   16    8   128    0.28745E-06     0.00022
   17    8   136    0.13207E-05     0.00023
   18    8   144    0.13829E-05     0.00025
   19    8   152    0.14481E-05     0.00026
   20    8   160    0.15163E-05     0.00027
   21    8   168    0.15878E-05     0.00028
   22    8   176    0.20324E-05     0.00030
   23    8   184    0.26908E-05     0.00032
   24    8   192    0.36175E-05     0.00035
   25    8   200    0.49570E-05     0.00039
   26    8   208    0.69554E-05     0.00044
   27    8   216    0.10052E-04     0.00052
   28    8   224    0.15070E-04     0.00065
   29    8   232    0.23651E-04     0.00083
   30    8   240    0.39295E-04     0.00115
   31    8   248    0.70087E-04     0.00171
   32    8   256    0.13658E-03     0.00280
   33    8   264    0.29720E-03     0.00518
   34    8   272    0.55979E-03     0.00966
   35    8   280    0.71772E-03     0.01540
   36    8   288    0.11189E-02     0.02435
   37    8   296    0.17790E-02     0.03858
   38    8   304    0.28283E-02     0.06121
   39    8   312    0.44966E-02     0.09718
   40    8   320    0.71490E-02     0.15437
   41    8   328    0.11366E-01     0.24530
   42    8   336    0.15331E-01     0.36795
   43    8   344    0.16343E-01     0.49870
   44    8   352    0.15252E-01     0.62072
   45    8   360    0.13701E-01     0.73032
   46    8   368    0.11985E-01     0.82620
   47    8   376    0.10285E-01     0.90848
   48    8   384    0.87023E-02     0.97810
   49    8   392    0.72847E-02     1.03638
   50    8   400    0.63342E-02     1.08705
   51    8   408    0.64039E-02     1.13828
   52    8   416    0.67057E-02     1.19193
   53    8   424    0.48759E-02     1.23093
   54    8   432    0.30992E-02     1.25573
   55    8   440    0.19700E-02     1.27149
   56    8   448    0.12522E-02     1.28150
   57    8   456    0.79811E-03     1.28789
   58    8   464    0.59171E-03     1.29262
   59    8   472    0.51855E-03     1.29677
   60    8   480    0.27610E-03     1.29898
   61    8   488    0.50920E-03     1.30305
   62    8   496    0.54286E-03     1.30740
   63    8   504    0.66917E-03     1.31275
   64    8   512    0.10153E-02     1.32087
   65    8   520    0.16142E-02     1.33379
   66    8   528    0.25663E-02     1.35432
   67    8   536    0.40801E-02     1.38696
   68    8   544    0.64868E-02     1.43885
   69    8   552    0.84764E-02     1.50666
   70    8   560    0.88759E-02     1.57767
   71    8   568    0.95482E-02     1.65406
   72    8   576    0.99777E-02     1.73388
   73    8   584    0.10214E-01     1.81559
   74    8   592    0.10696E-01     1.90116
   75    8   600    0.79108E-02     1.96444
   76    8   608    0.50281E-02     2.00467
   77    8   616    0.36360E-02     2.03376
   78    8   624    0.31372E-02     2.05885
   79    8   632    0.19984E-02     2.07484
   80    8   640    0.10893E-04     2.07493
   81    8   648    0.79374E-06     2.07494
   82    8   656    0.10989E-04     2.07502
   83    8   664    0.30552E-02     2.09946
   84    8   672    0.32571E-02     2.12552
   85    8   680    0.40150E-02     2.15764
   86    8   688    0.60918E-02     2.20638
   87    8   696    0.96851E-02     2.28386
   88    8   704    0.13454E-01     2.39149
   89    8   712    0.14088E-01     2.50420
   90    8   720    0.14752E-01     2.62222
   91    8   728    0.17499E-01     2.76221
   92    8   736    0.22661E-01     2.94350
   93    8   744    0.29727E-01     3.18132
   94    8   752    0.39614E-01     3.49823
   95    8   760    0.48583E-01     3.88689
   96    8   768    0.51620E-01     4.29985
   97    8   776    0.54270E-01     4.73401
   98    8   784    0.56603E-01     5.18684
   99    8   792    0.58669E-01     5.65619
  100    8   800    0.60508E-01     6.14026
  101    8   808    0.62152E-01     6.63748
  102    8   816    0.63628E-01     7.14650
  103    8   824    0.64958E-01     7.66616
  104    8   832    0.66160E-01     8.19544
  105    8   840    0.67251E-01     8.73345
  106    8   848    0.68244E-01     9.27940
  107    8   856    0.69151E-01     9.83261
  108    8   864    0.69981E-01    10.39246
  109    8   872    0.70744E-01    10.95841
  110    8   880    0.71446E-01    11.52998
  111    8   888    0.72094E-01    12.10673
  112    8   896    0.72694E-01    12.68829
  113    8   904    0.73251E-01    13.27429
  114    8   912    0.55707E-01    13.71995
Time Now =         0.6232  Delta time =         0.0718 End GenGrid

----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------

Maximum scattering l (lmax) =   50
Maximum scattering m (mmaxs) =   50
Maximum numerical integration l (lmaxi) =   40
Maximum numerical integration m (mmaxi) =   40
Maximum l to include in the asymptotic region (lmasym) =   16
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-07 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =   16
 Actual value of lmasym found =     16
Number of regions of the same l expansion (NAngReg) =   22
Angular regions
    1 L =    2  from (    1)         0.00000  to (    7)         0.00001
    2 L =    3  from (    8)         0.00001  to (  103)         0.00020
    3 L =    4  from (  104)         0.00020  to (  111)         0.00021
    4 L =    5  from (  112)         0.00021  to (  279)         0.01468
    5 L =    6  from (  280)         0.01540  to (  287)         0.02323
    6 L =    7  from (  288)         0.02435  to (  295)         0.03680
    7 L =    8  from (  296)         0.03858  to (  303)         0.05838
    8 L =   16  from (  304)         0.06121  to (  359)         0.71662
    9 L =   24  from (  360)         0.73032  to (  375)         0.89820
   10 L =   32  from (  376)         0.90848  to (  383)         0.96940
   11 L =   40  from (  384)         0.97810  to (  391)         1.02909
   12 L =   48  from (  392)         1.03638  to (  399)         1.08072
   13 L =   50  from (  400)         1.08705  to (  560)         1.57767
   14 L =   48  from (  561)         1.58722  to (  568)         1.65406
   15 L =   40  from (  569)         1.66403  to (  583)         1.80538
   16 L =   48  from (  584)         1.81559  to (  591)         1.89046
   17 L =   50  from (  592)         1.90116  to (  696)         2.28386
   18 L =   48  from (  697)         2.29731  to (  704)         2.39149
   19 L =   40  from (  705)         2.40558  to (  712)         2.50420
   20 L =   32  from (  713)         2.51895  to (  728)         2.76221
   21 L =   24  from (  729)         2.78487  to (  752)         3.49823
   22 L =   16  from (  753)         3.54681  to (  912)        13.71995
There are     3 angular regions for computing spherical harmonics
    1 lval =   16
    2 lval =   18
    3 lval =   50
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =     328
Proc id =    1  Last grid point =     384
Proc id =    2  Last grid point =     400
Proc id =    3  Last grid point =     408
Proc id =    4  Last grid point =     424
Proc id =    5  Last grid point =     440
Proc id =    6  Last grid point =     448
Proc id =    7  Last grid point =     464
Proc id =    8  Last grid point =     472
Proc id =    9  Last grid point =     488
Proc id =   10  Last grid point =     496
Proc id =   11  Last grid point =     512
Proc id =   12  Last grid point =     520
Proc id =   13  Last grid point =     536
Proc id =   14  Last grid point =     544
Proc id =   15  Last grid point =     560
Proc id =   16  Last grid point =     568
Proc id =   17  Last grid point =     584
Proc id =   18  Last grid point =     600
Proc id =   19  Last grid point =     616
Proc id =   20  Last grid point =     624
Proc id =   21  Last grid point =     640
Proc id =   22  Last grid point =     648
Proc id =   23  Last grid point =     664
Proc id =   24  Last grid point =     672
Proc id =   25  Last grid point =     688
Proc id =   26  Last grid point =     696
Proc id =   27  Last grid point =     712
Proc id =   28  Last grid point =     736
Proc id =   29  Last grid point =     784
Proc id =   30  Last grid point =     848
Proc id =   31  Last grid point =     912
Time Now =         1.7927  Delta time =         1.1695 End AngGCt

----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------


 R of maximum density
     1  Orig    1  Eng =  -11.260149  A     1 at max irg =  312  r =   0.09718
     2  Orig    2  Eng =  -11.234795  A     1 at max irg =  488  r =   1.30305
     3  Orig    3  Eng =  -11.234683  A     1 at max irg =  488  r =   1.30305
     4  Orig    4  Eng =   -1.077417  A     1 at max irg =  368  r =   0.82620
     5  Orig    5  Eng =   -0.960938  A     1 at max irg =  488  r =   1.30305
     6  Orig    6  Eng =   -0.715407  A     1 at max irg =  592  r =   1.90116
     7  Orig    7  Eng =   -0.630113  A     1 at max irg =  600  r =   1.96444
     8  Orig    8  Eng =   -0.609846  A     1 at max irg =  584  r =   1.81559
     9  Orig    9  Eng =   -0.609845  A     1 at max irg =  584  r =   1.81559
    10  Orig   10  Eng =   -0.379757  A     1 at max irg =  520  r =   1.33379
    11  Orig   11  Eng =   -0.379753  A     1 at max irg =  520  r =   1.33379

Rotation coefficients for orbital     1  grp =    1 A     1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 A     1
     1  1.0000000000

Rotation coefficients for orbital     3  grp =    3 A     1
     1  1.0000000000

Rotation coefficients for orbital     4  grp =    4 A     1
     1  1.0000000000

Rotation coefficients for orbital     5  grp =    5 A     1
     1  1.0000000000

Rotation coefficients for orbital     6  grp =    6 A     1
     1  1.0000000000

Rotation coefficients for orbital     7  grp =    7 A     1
     1  1.0000000000

Rotation coefficients for orbital     8  grp =    8 A     1
     1  1.0000000000

Rotation coefficients for orbital     9  grp =    9 A     1
     1  1.0000000000

Rotation coefficients for orbital    10  grp =   10 A     1
     1  1.0000000000

Rotation coefficients for orbital    11  grp =   11 A     1
     1  1.0000000000
Number of orbital groups and degeneracis are        11
  1  1  1  1  1  1  1  1  1  1  1
Number of orbital groups and number of electrons when fully occupied
        11
  2  2  2  2  2  2  2  2  2  2  2
Time Now =         2.3993  Delta time =         0.6066 End RotOrb

----------------------------------------------------------------------
ExpOrb - Single Center Expansion Program
----------------------------------------------------------------------

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =   11
Orbital     1 of  A     1 symmetry normalization integral =  0.99999185
Orbital     2 of  A     1 symmetry normalization integral =  0.99735541
Orbital     3 of  A     1 symmetry normalization integral =  0.99748015
Orbital     4 of  A     1 symmetry normalization integral =  0.99993611
Orbital     5 of  A     1 symmetry normalization integral =  0.99990133
Orbital     6 of  A     1 symmetry normalization integral =  0.99997999
Orbital     7 of  A     1 symmetry normalization integral =  0.99999851
Orbital     8 of  A     1 symmetry normalization integral =  0.99999801
Orbital     9 of  A     1 symmetry normalization integral =  0.99999799
Orbital    10 of  A     1 symmetry normalization integral =  0.99999959
Orbital    11 of  A     1 symmetry normalization integral =  0.99999959
Time Now =         7.9568  Delta time =         5.5576 End ExpOrb

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   11
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - A     1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   1  name - A     1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - A     1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   1  name - A     1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   1  name - A     1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - A     1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   1  name - A     1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   1  name - A     1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   1  name - A     1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   1  name - A     1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   1  name - A     1
Orbital occupations by degenerate group
    1  A        occ = 2
    2  A        occ = 2
    3  A        occ = 2
    4  A        occ = 2
    5  A        occ = 2
    6  A        occ = 2
    7  A        occ = 2
    8  A        occ = 2
    9  A        occ = 2
   10  A        occ = 2
   11  A        occ = 1
The dimension of each irreducable representation is
    A     (  1)
Symmetry of the continuum orbital is A    
Symmetry of the total state is A    
Spin degeneracy of the total state is =    1
Symmetry of the target state is A    
Spin degeneracy of the target state is =    2
Symmetry of the initial state is A    
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  A        occ = 2
    2  A        occ = 2
    3  A        occ = 2
    4  A        occ = 2
    5  A        occ = 2
    6  A        occ = 2
    7  A        occ = 2
    8  A        occ = 2
    9  A        occ = 2
   10  A        occ = 2
   11  A        occ = 2
Open shell symmetry types
    1  A      iele =    1
Use only configuration of type A    
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    A     (  1)

 representation A      component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  A      iele =    1
    2  A      iele =    1
Use only configuration of type A    
 Each irreducable representation is present the number of times indicated
    A     (  1)

 representation A      component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  A      iele =    1
Use only configuration of type A    
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    A     (  1)

 representation A      component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   24
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             22   23
Closed shell target
Time Now =         7.9576  Delta time =         0.0007 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   24
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             22   23
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   24
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             22   23
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    1
Symmetry of target =    1
Symmetry of total states =    1

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   21|   23>

Reduced formula list
    1   11    1 -0.1414213562E+01
Time Now =         7.9578  Delta time =         0.0003 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     1 or A    
Symmetry of total final state (iTotalSym) =     1 or A    
Symmetry of the initial state (iInitSym) =     1 or A    
Symmetry of the ionized target state (iTargSym) =     1 or A    
List of unique symmetry types
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
Unique dipole matrix type     1 Dipole symmetry type =A    
     Final state symmetry type = A      Target sym =A    
     Continuum type =A    
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
Irreducible representation containing the dipole operator is A    
Number of different dipole operators in this representation is     3
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  1.00000000  0.00000000  0.00000000
  coefficients =  0.00000000  0.00000000  1.00000000
  coefficients =  0.00000000  1.00000000  0.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 11  Coef =  -1.4142135620

Dipole operator sym comp 1  index =    2
  1  Cont comp  1  Orb 11  Coef =  -1.4142135620

Dipole operator sym comp 1  index =    3
  1  Cont comp  1  Orb 11  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =A    
Time Now =        59.9376  Delta time =        51.9798 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     21.00000000
Time Now =        60.4477  Delta time =         0.5101 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.21000000E+02 facnorm =  0.10000000E+01
Time Now =        61.0961  Delta time =         0.6484 Electronic part
Time Now =        61.1147  Delta time =         0.0187 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.98300000E+01  eV
 Do E =  0.66000000E+00 eV (  0.24254555E-01 AU)
Time Now =        61.2780  Delta time =         0.1633 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A     1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   14
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    70
Number of partial waves (np) =  1205
Number of asymptotic solutions on the right (NAsymR) =   225
Number of asymptotic solutions on the left (NAsymL) =     6
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     6
Maximum in the asymptotic region (lpasym) =   16
Number of partial waves in the asymptotic region (npasym) =  289
Number of orthogonality constraints (NOrthUse) =   11
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves = 1089
Maximum l used in usual function (lmax) =   50
Maximum m used in usual function (LMax) =   50
Maxamum l used in expanding static potential (lpotct) =  100
Maximum l used in exapnding the exchange potential (lmaxab) =  100
Higest l included in the expansion of the wave function (lnp) =   50
Higest l included in the K matrix (lna) =   14
Highest l used at large r (lpasym) =   16
Higest l used in the asymptotic potential (lpzb) =   32
Maximum L used in the homogeneous solution (LMaxHomo) =   25
Number of partial waves in the homogeneous solution (npHomo) =  602
Time Now =        61.4108  Delta time =         0.1328 Energy independent setup

Compute solution for E =    0.6600000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.97144515E-15 Asymp Coef   =  -0.93665280E-09 (eV Angs^(n)) 
 i =  2  lval =   1  1/r^n n =   2  StPot(RMax) =  0.39894726E-04 Asymp Moment =  -0.33879002E-02 (e Angs^(n-1)) 
 i =  3  lval =   1  1/r^n n =   2  StPot(RMax) =  0.28714179E-07 Asymp Moment =  -0.24384369E-05 (e Angs^(n-1)) 
 i =  4  lval =   1  1/r^n n =   2  StPot(RMax) = -0.57638006E-07 Asymp Moment =   0.48946774E-05 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.10370777E+03 -0.20000000E+01  stpote =  0.61082793E-18
 i =  2  exps = -0.10370777E+03 -0.20000000E+01  stpote =  0.69752626E-18
 i =  3  exps = -0.10370777E+03 -0.20000000E+01  stpote =  0.78667193E-18
 i =  4  exps = -0.10370777E+03 -0.20000000E+01  stpote =  0.88110788E-18
For potential     3
Number of asymptotic regions =      61
Final point in integration =   0.72785561E+03 Angstroms
Last asymptotic region is special region for dipole potential
Time Now =      2677.8638  Delta time =      2616.4529 End SolveHomo
      Final Dipole matrix
     ROW  1
  ( 0.10943656E-02, 0.51059239E-03) (-0.48504984E-03,-0.17088086E-04)
  ( 0.24902479E-01,-0.32198709E-01) (-0.80511492E+00, 0.12399555E+01)
  ( 0.99735596E-03,-0.22761481E-03) ( 0.60874658E+00, 0.88502389E+00)
  ( 0.11852533E-02, 0.68306266E-03) (-0.11822748E-01,-0.67103634E-02)
  ( 0.10892020E-01, 0.16567741E-01) ( 0.25203627E-01, 0.14737610E-01)
  (-0.30457649E-01,-0.25626497E-01) ( 0.14882484E-02, 0.11929788E-03)
  ( 0.22699144E-01, 0.15919442E-01) (-0.19445391E+00,-0.18718383E+00)
  ( 0.84011442E-03, 0.48899181E-03) ( 0.74906053E+00, 0.88231146E+00)
  (-0.60764981E-05, 0.45217943E-04) ( 0.76657658E-01,-0.22882894E-01)
  ( 0.16534265E-03,-0.32128554E-04) (-0.15299035E-01, 0.45260964E-01)
  (-0.61546429E-04, 0.26120322E-04) (-0.22123793E-03,-0.23247084E-03)
  ( 0.30388022E-02, 0.63528049E-03) (-0.10392186E-02, 0.57611745E-03)
  ( 0.46343003E-02, 0.15937234E-02) (-0.34116723E-03, 0.25275711E-03)
  ( 0.43022909E-03,-0.41490446E-03) ( 0.15825630E-03,-0.93832091E-06)
  (-0.29639888E-03, 0.11423583E-03) (-0.51504249E-04, 0.48168084E-05)
  ( 0.28641755E-03, 0.11822790E-04) (-0.32371450E-02,-0.68696697E-03)
  ( 0.63557579E-05,-0.47468484E-06) ( 0.88459945E-02,-0.17084937E-03)
  (-0.92977973E-05, 0.10176123E-04) (-0.21486237E-01, 0.10252073E-01)
  (-0.18875120E-05,-0.54060587E-06) ( 0.18081818E-03,-0.33966235E-03)
  ( 0.15486794E-05,-0.41330867E-06) (-0.69919670E-03, 0.44400763E-03)
  (-0.15456327E-05, 0.64180753E-06) ( 0.92868532E-03,-0.38166809E-03)
  ( 0.11251708E-05,-0.39719380E-06) (-0.17983516E-05, 0.15485437E-05)
  ( 0.11722263E-04, 0.70823048E-06) ( 0.43859555E-05,-0.68479491E-05)
  (-0.21109837E-04, 0.16781879E-04) (-0.57802946E-05, 0.12822034E-04)
  (-0.11582957E-04,-0.29470195E-04) (-0.41032540E-05, 0.41014887E-05)
  ( 0.53266410E-05,-0.52873188E-05) ( 0.86204448E-06,-0.21331009E-06)
  (-0.41016803E-05, 0.10977404E-05) ( 0.45950676E-07, 0.29539953E-07)
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     ROW  3
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     ROW  4
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     ROW  5
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     ROW  6
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  (-0.56655580E-06,-0.10513614E-06) (-0.23194750E-06,-0.12294349E-06)
  ( 0.27328663E-05,-0.63414613E-06) (-0.35372377E-05, 0.19946123E-05)
  ( 0.24522334E-06, 0.13984429E-07) (-0.16062450E-06, 0.79896025E-07)
  ( 0.24231041E-06,-0.14206511E-06) (-0.22186463E-07, 0.11620547E-07)
  (-0.11561464E-06, 0.60147250E-07) ( 0.25144122E-07,-0.12108891E-07)
  (-0.56893231E-08,-0.23105417E-07) ( 0.38818288E-08,-0.17223334E-08)
  ( 0.23276375E-07, 0.15738496E-07) (-0.64531071E-06, 0.33444931E-06)
  ( 0.22437273E-08,-0.79531096E-09) ( 0.15639073E-05,-0.83184185E-06)
  ( 0.68166991E-09,-0.27855074E-09) (-0.61823749E-06, 0.44315269E-06)
  (-0.10059988E-07, 0.51679313E-08) (-0.38999690E-05, 0.18554191E-05)
  (-0.10707533E-07,-0.17641463E-09) (-0.99020307E-08,-0.15285775E-06)
  (-0.52357540E-10,-0.25253249E-09) ( 0.90005030E-07, 0.17386521E-07)
  (-0.70956344E-10, 0.14356586E-09) (-0.14703573E-06, 0.58661676E-07)
  (-0.25872445E-09, 0.11224481E-09) ( 0.42909019E-07,-0.41821978E-07)
  ( 0.16349458E-10,-0.70219555E-10) ( 0.70361499E-07, 0.90476653E-08)
  ( 0.14371575E-09, 0.30866953E-11) (-0.73564619E-09,-0.17654267E-11)
  ( 0.76626682E-08,-0.32149518E-08) (-0.12110528E-09, 0.63525061E-09)
  (-0.40430102E-08, 0.17384523E-08) ( 0.40030581E-08,-0.16554587E-08)
  (-0.85470847E-08, 0.53667578E-08) (-0.37770600E-08,-0.78234428E-09)
  ( 0.29289492E-08,-0.63081489E-08) ( 0.29621845E-09, 0.79128719E-08)
  ( 0.10543108E-08,-0.57285871E-09) (-0.96533093E-09, 0.63825384E-09)
  ( 0.62438144E-09,-0.49661596E-09) ( 0.17832216E-09,-0.47899700E-10)
  (-0.47341975E-09, 0.28908774E-09) ( 0.40081234E-10,-0.88061139E-10)
  (-0.52902704E-12,-0.14236168E-10) (-0.18738023E-10, 0.37987994E-10)
  ( 0.80338943E-10, 0.15385215E-10) ( 0.64379159E-11, 0.26786089E-11)
  (-0.15749901E-10,-0.48447866E-10) (-0.26746402E-11,-0.73523453E-09)
  (-0.15175162E-11, 0.32685520E-11) (-0.65313599E-09, 0.22912137E-08)
  ( 0.18873203E-11,-0.50814543E-11) ( 0.74499181E-09,-0.27670808E-08)
  ( 0.18765306E-10,-0.79656951E-11) ( 0.50334645E-08,-0.14383664E-08)
  (-0.42737792E-10, 0.28919281E-10) (-0.18234878E-07, 0.11957320E-07)
  (-0.47276298E-10, 0.28713358E-10) (-0.60169015E-09, 0.67181253E-10)
  (-0.25062363E-11, 0.25602859E-12) ( 0.77629920E-10, 0.56644188E-10)
  (-0.10019930E-11, 0.12767953E-11) (-0.35942444E-09, 0.21802116E-09)
  (-0.33647589E-12, 0.40779076E-13) ( 0.31653406E-09,-0.22086725E-09)
  ( 0.73018360E-12,-0.44207418E-12) (-0.30913208E-10, 0.59844303E-10)
  ( 0.17700666E-12,-0.73481836E-14) (-0.20302095E-09, 0.70767689E-10)
  (-0.52577267E-12, 0.20747384E-12) ( 0.22549472E-11,-0.84731872E-12)
  (-0.19953114E-10, 0.10460591E-10) (-0.18816501E-11,-0.38232183E-13)
  ( 0.18123728E-10,-0.96703010E-11) (-0.72795766E-11, 0.55187490E-11)
  ( 0.11503832E-10,-0.99512266E-11) ( 0.14411259E-10,-0.83879802E-11)
  (-0.32388588E-10, 0.32112631E-10) (-0.43811429E-11,-0.36942339E-11)
  (-0.34519141E-10,-0.20471428E-11) ( 0.38611628E-10,-0.46250458E-11)
  ( 0.10572296E-11,-0.17878199E-11) (-0.14151128E-11, 0.17760524E-11)
  ( 0.47193131E-12,-0.72602476E-12) ( 0.44833823E-12,-0.44628327E-12)
  (-0.86007834E-12, 0.89577831E-12) ( 0.11651971E-13,-0.17596042E-12)
  (-0.21737393E-12, 0.13834739E-12) ( 0.54093957E-13, 0.12550084E-12)
  ( 0.58823025E-12,-0.44487574E-12) (-0.52358691E-13,-0.21340681E-13)
  (-0.67297183E-13, 0.24191124E-13) (-0.65722993E-13, 0.21222058E-13)
  (-0.21491259E-12, 0.18551861E-12) ( 0.29107333E-11,-0.51183073E-12)
  (-0.14618516E-13, 0.16093406E-14) (-0.53536741E-11,-0.32432394E-12)
  ( 0.66438842E-15, 0.13622479E-13) ( 0.21040224E-11, 0.36946900E-11)
  ( 0.53790173E-14,-0.12997254E-13) (-0.70828196E-13,-0.34411735E-11)
  ( 0.40798731E-13,-0.42591700E-13) ( 0.89226322E-11,-0.90726300E-11)
  (-0.38941630E-13, 0.57658816E-13) (-0.21378676E-10, 0.27272194E-10)
  (-0.44689267E-13, 0.10130551E-12) (-0.10607154E-11, 0.73507933E-12)
  (-0.79696180E-14, 0.47807925E-14) (-0.50234693E-12, 0.42213372E-12)
  (-0.30290254E-14, 0.37950376E-14) (-0.20645872E-13, 0.15683040E-12)
  ( 0.19393917E-14,-0.18049465E-14) ( 0.36981089E-12,-0.44973196E-12)
  ( 0.69283697E-15,-0.72296372E-15) (-0.26268935E-12, 0.28784899E-12)
  (-0.81324343E-15, 0.65278177E-15) (-0.25241134E-13, 0.47172737E-14)
  (-0.33514096E-15, 0.33305223E-15) ( 0.22734655E-12,-0.18937280E-12)
  ( 0.64476631E-15,-0.55460346E-15) (-0.23917145E-14, 0.20801245E-14)
  ( 0.22929256E-13,-0.14990504E-13) ( 0.31366098E-14,-0.22748249E-14)
  (-0.27541715E-13, 0.20950910E-13) ( 0.51729195E-14,-0.60046914E-14)
  (-0.26877202E-14, 0.10882351E-14) (-0.14845832E-13, 0.16942833E-13)
  ( 0.53208584E-13,-0.52022851E-13) ( 0.30272338E-14,-0.75525659E-14)
  (-0.44057281E-13, 0.63794784E-13) ( 0.31424759E-13,-0.28980424E-13)
  (-0.11852870E-12, 0.62030681E-13) ( 0.81912295E-13,-0.57152164E-13)
  (-0.12849262E-14,-0.13335287E-14) ( 0.75934901E-15, 0.12526397E-14)
  (-0.89305139E-15, 0.18990016E-15) (-0.40161593E-15,-0.64529866E-15)
  (-0.83828790E-15, 0.18700964E-14) ( 0.42700218E-15,-0.41413136E-15)
  (-0.25431170E-15,-0.17173540E-15) (-0.14197386E-15, 0.36954455E-15)
  ( 0.14009162E-14,-0.13758606E-14) (-0.23421372E-15, 0.25417304E-16)
  (-0.10322347E-14, 0.11017486E-14) ( 0.16300353E-15,-0.78113135E-16)
  (-0.22555018E-15, 0.10103895E-15) ( 0.11116742E-15,-0.61918214E-16)
  ( 0.61781766E-15,-0.50409058E-15) (-0.53301384E-14, 0.34263919E-14)
  (-0.53369282E-17,-0.59664924E-17) ( 0.11044635E-13,-0.61481511E-14)
  (-0.16816609E-16,-0.18293667E-16) (-0.62513630E-14, 0.30166960E-15)
  (-0.43971758E-16, 0.45304427E-16) (-0.45363177E-14, 0.87517278E-14)
  ( 0.37091027E-16,-0.18000933E-16) ( 0.96860335E-14,-0.71685625E-14)
  ( 0.65282943E-17,-0.10155751E-15) (-0.42964945E-14,-0.11243731E-13)
  ( 0.88162039E-16,-0.19342333E-16) ( 0.10638488E-13, 0.16324227E-13)
  ( 0.11719027E-15, 0.74143663E-16)
MaxIter =   9 c.s. =     23.61989864 rmsk=     0.00000001  Abs eps    0.10000000E-05  Rel eps    0.20297523E-07
Time Now =      5517.6906  Delta time =      2839.8269 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      5517.7462  Delta time =         0.0555 End CnvIdy
Found     1 energies :
     0.66000000
List of matrix element types found   Number =    1
    1  Cont Sym A      Targ Sym A      Total Sym A    
Keeping     1 energies :
     0.66000000
Time Now =      5517.7462  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =      9.8300 eV
Label -Propadiene molecular ionization
Cross section by partial wave      F
Cross Sections for Propadiene molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.14021849E+02

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.12132920E+02

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.10538310E+02

     Beta LENGTH   at all energies
      Eng  
    10.4900 -0.34748077E-01

     Beta MIXED    at all energies
      Eng  
    10.4900 -0.38068506E-01

     Beta VELOCITY at all energies
      Eng  
    10.4900 -0.42128458E-01

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900    14.0218    12.1329    10.5383    -0.0347    -0.0381    -0.0421
Time Now =      5517.7501  Delta time =         0.0039 End CrossSection
Time Now =      5517.7514  Delta time =         0.0013 Finalize
